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dc.contributor.authorGupta, Mayuri
dc.contributor.authorSvendsen, Hallvard Fjøsne
dc.date.accessioned2019-11-20T13:00:44Z
dc.date.available2019-11-20T13:00:44Z
dc.date.created2019-11-19T08:59:30Z
dc.date.issued2019
dc.identifier.citationJournal of Physical Chemistry B. 2019, 123 (40), 8433-8447.nb_NO
dc.identifier.issn1520-6106
dc.identifier.urihttp://hdl.handle.net/11250/2629515
dc.description.abstractThe carbamate stability constant for a data set of 10 amino acids, having potential for being postcombustion CO2 capture (PCC) solvents, has been calculated using various implicit and explicit solvation shell models. This work also includes an extensive study of gas-phase free energy and enthalpy for the amino acid carbamate formation reaction with the Hartree Fock method, density functional methods [B3LYP/6-311++G(d,p)], and composite methods (G3MP2B3, G3MP2, CBS-QB3, and G4MP2). Ideal PCC solvent properties require finding a profitable tradeoff between various thermodynamic and system optimization parameters. Benchmark gaseous-phase and solution-phase thermodynamic properties given in this work can help in making informed decisions when choosing promising PCC solvents. The temperature dependency of the carbamate stability constant of amino acids is predicted using PCM and SM8T implicit solvation models. PCC is a temperature swing absorption–desorption process, and the high-temperature sensitivity of the ln KcAmCOO– value is of vital importance in attaining cost-efficient processes.nb_NO
dc.language.isoengnb_NO
dc.publisherAmerican Chemical Societynb_NO
dc.subjectCO2 fangstnb_NO
dc.subjectCO2 capturenb_NO
dc.titleUnderstanding Carbamate Formation Reaction Thermochemistry of Amino Acids as Solvents for Postcombustion CO2 Capturenb_NO
dc.typeJournal articlenb_NO
dc.typePeer reviewednb_NO
dc.description.versionacceptedVersionnb_NO
dc.subject.nsiVDP::Kjemisk prosessteknologi: 562nb_NO
dc.subject.nsiVDP::Chemical process engineering: 562nb_NO
dc.source.pagenumber8433-8447nb_NO
dc.source.volume123nb_NO
dc.source.journalJournal of Physical Chemistry Bnb_NO
dc.source.issue40nb_NO
dc.identifier.doi10.1021/acs.jpcb.9b06447
dc.identifier.cristin1749155
dc.description.localcodeLocked until 129.2020 due to copyright restrictions. This document is the Accepted Manuscript version of a Published Work, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.jpcb.9b06447nb_NO
cristin.unitcode194,66,30,0
cristin.unitnameInstitutt for kjemisk prosessteknologi
cristin.ispublishedtrue
cristin.qualitycode2


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